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APOLLO-ZINC02386531

 MMsINC code: MMs00052062
Type: Neutral
Formula: C5H5F2N2+
SMILES:   Fc1c[nH+]cc(F)c1N
InChI:   InChI=1/C5H4F2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.105 g/mol  logS: -0.41319  SlogP: 0.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.48038e-08  Sterimol/B1: 2.09736  Sterimol/B2: 2.0974  Sterimol/B3: 2.69105
  Sterimol/B4: 5.04074  Sterimol/L: 8.42847 
 
 Surface and Volume Properties
  Accessible surface: 273.188  Positive charged surface: 198.687  Negative charged surface: 74.5018  Volume: 106.5
  Hydrophobic surface: 140.195  Hydrophilic surface: 132.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00052063
APOLLO-ZINC02386531